5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione

C9H7BrN2S2 — CID 28805751

IUPAC5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione
SMILESNc1sc(=S)[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C9H7BrN2S2/c10-6-3-1-5(2-4-6)7-8(11)14-9(13)12-7/h1-4H,11H2,(H,12,13)
InChIKeyKKVXPNSYRVCFNV-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.82
Rot. Bonds1

About 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione

5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione (PubChem CID 28805751) has the molecular formula C9H7BrN2S2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione
PubChem CID28805751
Molecular FormulaC9H7BrN2S2
Molecular Weight287.21 g/mol
Exact Mass285.92
IUPAC Name5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione
SMILESNc1sc(=S)[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C9H7BrN2S2/c10-6-3-1-5(2-4-6)7-8(11)14-9(13)12-7/h1-4H,11H2,(H,12,13)
InChIKeyKKVXPNSYRVCFNV-UHFFFAOYSA-N
XLogP3.82
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 28805699
5-amino-4-(4-methoxyphenyl)-3H-1,3-thiazole-2-thione
CID 28805707
2,5-bis(4-bromophenyl)thiophene-3,4-diamine
CID 141233821
6-bromo-3H-1,3-benzothiazole-2-thione
CID 11322553
4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione
CID 82362733
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224716
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
5-amino-4-propan-2-yl-3H-1,3-thiazole-2-thione
CID 45096607
5-(4-bromophenyl)dithiole-3-thione
CID 820472
1-bromo-4-(4-bromophenyl)-2,3-diiodobenzene
CID 175072898
6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione
CID 4962668

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione (CID 28805751) is 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione is Nc1sc(=S)[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is KKVXPNSYRVCFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S2/c10-6-3-1-5(2-4-6)7-8(11)14-9(13)12-7/h1-4H,11H2,(H,12,13).
What are the key properties of 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione?
5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 287.21 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-bromophenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 28805751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).